ethyl (3S)-4-[2-[(4-methyl-3-piperidin-1-ylsulfonyl-phenyl)amino]-2-oxidanylidene-ethyl]thiomorpholin-4-ium-3-carboxylate

Systemtic Name: ethyl (3S)-4-[2-[(4-methyl-3-piperidin-1-ylsulfonyl-phenyl)amino]-2-oxidanylidene-ethyl]thiomorpholin-4-ium-3-carboxylate Openeye Name: ethyl (3S)-4-[2-[4-methyl-3-(1-piperidylsulfonyl)anilino]-2-oxo-ethyl]thiomorpholin-4-ium-3-carboxylate CAS Name: (3S)-4-[2-[4-methyl-3-(1-piperidinylsulfonyl)anilino]-2-oxoethyl]-3-thiomorpholin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-4-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]thiomorpholin-4-ium-3-carboxylate Traditional Name: (3S)-4-[2-keto-2-(4-methyl-3-piperidinosulfonyl-anilino)ethyl]thiomorpholin-4-ium-3-carboxylic acid ethyl ester Formula: C21H32N3O5S2+ MolecularWeight: 470.62588

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CSCC[NH+]1CC(=O)NC2=CC(=C(C=C2)C)S(=O)(=O)N3CCCCC3

Isomeric SMILES

CCOC(=O)[C@H]1CSCC[NH+]1CC(=O)NC2=CC(=C(C=C2)C)S(=O)(=O)N3CCCCC3

InChI

InChI=1S/C21H31N3O5S2/c1-3-29-21(26)18-15-30-12-11-23(18)14-20(25)22-17-8-7-16(2)19(13-17)31(27,28)24-9-5-4-6-10-24/h7-8,13,18H,3-6,9-12,14-15H2,1-2H3,(H,22,25)/p+1/t18-/m1/s1